Molecule card · MolClass #36513

24819281

24819281: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24819281Mitochondrial Fusion · compound_name
MolClass ID: 36513
InChIKey: YEIZEOJMJXFKTH-UHFFFAOYSA-N
Canonical SMILES: CCOCCOC(=O)c1ccc(nc1)n2cnc(C)n2
Standard InChI: InChI=1S/C13H16N4O3/c1-3-19-6-7-20-13(18)11-4-5-12(14-8-11)17-9-15-10(2)16-17/h4-5,8-9H,3,6-7H2,1-2H3
Stored Murcko scaffold: n1cnn(c1)-c2ncccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

26727594#28889
26729660#30982
24817792#31542
14734054#36039
14730157#36222
24819421#36753
14730156#37223
FC(F)(F)c1ccc(nc1)n1cncn1#154963

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.292 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.501; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24819281